BioLiP

PDB

BioLiP

PDB CCD ID:

A1JWS

Number of entries in BioLiP:

Chemical formula:

C12 H16 N3 O2 S

InChI:

InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1

InChIKey:

SRDGSXVLAVRBLU-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc[n+]1CC2=CN=C(NC2=O)C)CCO
CACTVS 3.385	CC1=NC=C(C[n+]2csc(CCO)c2C)C(=O)N1

Name:

Oxythiamine;
5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).